============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 6 0.840 -4.884 -13.432 -11.967 -99.200 -91.000 TYR 13 0.840 -4.372 -16.175 -7.371 -99.200 -91.000 TYR 17 0.840 -14.741 -4.788 -11.014 -99.200 -91.000 HIS 18 0.900 -12.816 -5.866 -3.673 -99.200 -91.000 TYR 19 0.840 -11.007 -0.275 -3.617 -99.200 -91.000 TRP 22 1.040 -12.127 -8.277 -12.100 -99.200 -91.000 TRP6 22 1.020 -13.892 -9.131 -10.866 -99.200 -91.000 PHE 30 1.000 -1.256 2.415 0.736 -99.200 -91.000 PHE 31 1.000 -7.355 3.640 -4.116 -99.200 -91.000 HIS 38 0.900 -4.970 15.954 0.300 -99.200 -91.000 TYR 41 0.840 0.195 8.474 0.724 -99.200 -91.000 TYR 68 0.840 -4.615 8.112 -5.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcpA2 MET 1 HA -0.03 -0.05 0.10 -0.75 4.52 3.78 1hcpA2 MET 1 HB2 -0.03 0.00 -0.01 -0.04 2.15 2.08 1hcpA2 MET 1 HB3 -0.02 -0.02 0.12 -0.04 2.03 2.07 1hcpA2 MET 1 HG2 -0.02 -0.00 0.02 -0.04 2.63 2.59 1hcpA2 MET 1 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.52 1hcpA2 MET 1 HE3 -0.02 0.00 -0.00 -0.04 2.10 2.04 1hcpA2 LYS 2 H -0.08 0.33 -0.03 -0.55 8.42 8.09 1hcpA2 LYS 2 HA -0.04 -0.05 0.46 -0.75 4.32 3.93 1hcpA2 LYS 2 HB2 -0.04 0.14 -0.35 -0.04 1.87 1.58 1hcpA2 LYS 2 HB3 -0.06 -0.00 -0.03 -0.04 1.79 1.65 1hcpA2 LYS 2 HG2 -0.04 -0.03 -0.09 -0.04 1.46 1.25 1hcpA2 LYS 2 HG3 -0.03 -0.01 0.11 -0.04 1.46 1.49 1hcpA2 LYS 2 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 1hcpA2 LYS 2 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1hcpA2 LYS 2 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1hcpA2 LYS 2 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1hcpA2 GLU 3 H -0.04 0.09 0.06 -0.55 8.60 8.16 1hcpA2 GLU 3 HA -0.05 -0.04 0.40 -0.75 4.29 3.84 1hcpA2 GLU 3 HB2 -0.06 -0.05 -0.12 -0.04 2.09 1.82 1hcpA2 GLU 3 HB3 -0.13 0.18 0.10 -0.04 1.99 2.09 1hcpA2 GLU 3 HG2 -0.08 -0.01 -0.05 -0.04 2.34 2.16 1hcpA2 GLU 3 HG3 -0.12 0.05 -0.23 -0.04 2.34 2.00 1hcpA2 THR 4 H -0.04 0.05 0.07 -0.55 8.28 7.80 1hcpA2 THR 4 HA -0.27 0.13 0.63 -0.75 4.39 4.13 1hcpA2 THR 4 HB 0.16 -0.04 0.10 -0.04 4.32 4.51 1hcpA2 THR 4 HG23 0.09 0.05 -0.03 -0.04 1.22 1.29 1hcpA2 ARG 5 H -0.59 0.15 0.19 -0.55 8.46 7.66 1hcpA2 ARG 5 HA -0.76 0.18 0.74 -0.75 4.34 3.74 1hcpA2 ARG 5 HB2 -0.67 -0.04 0.01 -0.04 1.90 1.16 1hcpA2 ARG 5 HB3 -0.35 0.00 0.12 -0.04 1.80 1.53 1hcpA2 ARG 5 HG2 -0.52 0.04 -0.27 -0.04 1.67 0.88 1hcpA2 ARG 5 HG3 -0.94 0.05 0.09 -0.04 1.67 0.82 1hcpA2 ARG 5 HD2 -1.93 -0.04 0.01 -0.04 3.22 1.22 1hcpA2 ARG 5 HD3 -0.54 -0.03 0.00 -0.04 3.22 2.61 1hcpA2 TYR 6 H -0.09 0.25 0.09 -0.55 8.29 7.99 1hcpA2 TYR 6 HA 0.03 -0.21 0.49 -0.75 4.56 4.11 1hcpA2 TYR 6 HB2 -0.08 0.15 -0.25 -0.04 3.06 2.85 1hcpA2 TYR 6 HB3 -0.19 -0.28 -0.29 -0.04 2.98 2.17 1hcpA2 TYR 6 HD2 -0.32 -0.06 -0.12 -0.04 7.15 6.60 1hcpA2 TYR 6 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.68 1hcpA2 CYS 7 H 0.14 0.43 -0.04 -0.55 8.50 8.49 1hcpA2 CYS 7 HA 0.11 0.03 0.46 -0.75 4.58 4.42 1hcpA2 CYS 7 HB2 0.07 -0.01 0.14 -0.04 2.97 3.13 1hcpA2 CYS 7 HB3 0.04 -0.02 0.03 -0.04 2.97 2.98 1hcpA2 ALA 8 H 0.05 0.13 0.20 -0.55 8.40 8.24 1hcpA2 ALA 8 HA 0.08 0.13 0.33 -0.75 4.34 4.12 1hcpA2 ALA 8 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1hcpA2 VAL 9 H -0.01 -0.35 -0.66 -0.55 8.24 6.66 1hcpA2 VAL 9 HA -0.01 0.22 0.62 -0.75 4.13 4.20 1hcpA2 VAL 9 HB -0.06 -0.13 -0.23 -0.04 2.12 1.66 1hcpA2 VAL 9 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1hcpA2 VAL 9 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.75 1hcpA2 CYS 10 H -0.05 -0.10 -0.03 -0.55 8.50 7.77 1hcpA2 CYS 10 HA -0.06 0.36 0.59 -0.75 4.58 4.72 1hcpA2 CYS 10 HB2 -0.10 -0.08 0.09 -0.04 2.97 2.84 1hcpA2 CYS 10 HB3 -0.10 0.08 -0.06 -0.04 2.97 2.85 1hcpA2 ASN 11 H -0.02 0.17 -0.34 -0.55 8.53 7.79 1hcpA2 ASN 11 HA -0.02 0.13 0.49 -0.75 4.76 4.61 1hcpA2 ASN 11 HB2 -0.00 0.10 -0.08 -0.04 2.88 2.86 1hcpA2 ASN 11 HB3 0.03 -0.18 0.03 -0.04 2.79 2.62 1hcpA2 ASN 11 HD21 0.05 0.06 -0.00 -0.04 7.03 7.10 1hcpA2 ASN 11 HD22 0.01 0.07 0.01 -0.04 7.74 7.80 1hcpA2 ASP 12 H 0.05 0.09 0.11 -0.55 8.40 8.10 1hcpA2 ASP 12 HA -0.08 0.19 0.40 -0.75 4.63 4.38 1hcpA2 ASP 12 HB2 -0.04 0.21 -0.34 -0.04 2.71 2.50 1hcpA2 ASP 12 HB3 0.08 0.04 -0.03 -0.04 2.70 2.75 1hcpA2 TYR 13 H -0.43 0.19 0.10 -0.55 8.29 7.60 1hcpA2 TYR 13 HA 0.22 0.20 0.44 -0.75 4.56 4.66 1hcpA2 TYR 13 HB2 0.10 -0.05 0.12 -0.04 3.06 3.18 1hcpA2 TYR 13 HB3 0.09 0.13 0.03 -0.04 2.98 3.20 1hcpA2 TYR 13 HD2 0.13 0.02 0.04 -0.04 7.15 7.30 1hcpA2 TYR 13 HE2 0.12 0.01 0.00 -0.04 6.85 6.95 1hcpA2 ALA 14 H 0.18 0.06 0.06 -0.55 8.40 8.16 1hcpA2 ALA 14 HA 0.22 -0.16 0.25 -0.75 4.34 3.89 1hcpA2 ALA 14 HB3 0.29 -0.01 -0.50 -0.04 1.41 1.14 1hcpA2 SER 15 H 0.29 0.19 0.06 -0.55 8.46 8.45 1hcpA2 SER 15 HA 0.20 0.07 0.38 -0.75 4.49 4.38 1hcpA2 SER 15 HB2 0.12 -0.10 0.09 -0.04 3.95 4.02 1hcpA2 SER 15 HB3 0.16 0.15 0.08 -0.04 3.93 4.29 1hcpA2 GLY 16 H 0.39 0.17 -0.42 -0.55 8.43 8.03 1hcpA2 GLY 16 HA2 0.54 0.04 0.16 -0.51 4.01 4.24 1hcpA2 GLY 16 HA3 0.36 0.17 0.59 -0.51 4.01 4.62 1hcpA2 TYR 17 H 0.08 0.21 0.08 -0.55 8.29 8.10 1hcpA2 TYR 17 HA -0.71 0.09 0.67 -0.75 4.56 3.86 1hcpA2 TYR 17 HB2 -0.76 0.04 0.11 -0.04 3.06 2.41 1hcpA2 TYR 17 HB3 -0.38 0.05 0.11 -0.04 2.98 2.72 1hcpA2 TYR 17 HD2 -1.43 0.01 -0.22 -0.04 7.15 5.48 1hcpA2 TYR 17 HE2 -0.88 -0.01 -0.11 -0.04 6.85 5.81 1hcpA2 HIS 18 H -0.62 0.22 0.24 -0.55 8.41 7.71 1hcpA2 HIS 18 HA -0.18 0.20 0.67 -0.75 4.63 4.56 1hcpA2 HIS 18 HB2 -0.21 0.01 0.10 -0.04 3.26 3.13 1hcpA2 HIS 18 HB3 -0.09 0.06 0.03 -0.04 3.20 3.16 1hcpA2 HIS 18 HD2 0.07 0.07 -0.47 -0.04 6.97 6.59 1hcpA2 HIS 18 HE1 0.17 0.28 0.07 -0.04 7.75 8.23 1hcpA2 TYR 19 H -0.42 -0.18 0.20 -0.55 8.29 7.33 1hcpA2 TYR 19 HA -0.04 0.38 0.49 -0.75 4.56 4.63 1hcpA2 TYR 19 HB2 -0.17 -0.07 -0.07 -0.04 3.06 2.71 1hcpA2 TYR 19 HB3 -0.11 -0.06 0.09 -0.04 2.98 2.85 1hcpA2 TYR 19 HD2 0.25 -0.16 -0.26 -0.04 7.15 6.94 1hcpA2 TYR 19 HE2 0.22 -0.08 -0.08 -0.04 6.85 6.87 1hcpA2 GLY 20 H -0.55 -0.07 0.12 -0.55 8.43 7.38 1hcpA2 GLY 20 HA2 -0.36 0.02 0.31 -0.51 4.01 3.48 1hcpA2 GLY 20 HA3 -0.19 0.22 0.60 -0.51 4.01 4.13 1hcpA2 VAL 21 H -0.94 -0.14 -0.23 -0.55 8.24 6.39 1hcpA2 VAL 21 HA -0.39 0.18 0.58 -0.75 4.13 3.75 1hcpA2 VAL 21 HB -0.10 -0.04 -0.22 -0.04 2.12 1.72 1hcpA2 VAL 21 HG13 -0.08 0.09 -0.20 -0.04 0.97 0.74 1hcpA2 VAL 21 HG23 -0.16 0.02 -0.31 -0.04 0.95 0.46 1hcpA2 TRP 22 H 0.01 0.25 0.03 -0.55 7.97 7.71 1hcpA2 TRP 22 HA 0.09 0.11 0.37 -0.75 4.62 4.44 1hcpA2 TRP 22 HB2 0.04 0.07 0.17 -0.04 3.23 3.47 1hcpA2 TRP 22 HB3 0.03 -0.00 -0.07 -0.04 3.23 3.15 1hcpA2 TRP 22 HD1 0.08 0.04 0.06 -0.04 7.22 7.35 1hcpA2 TRP 22 HE1 -0.09 0.06 -0.01 -0.04 10.20 10.11 1hcpA2 TRP 22 HE3 0.08 0.02 -0.22 -0.04 7.59 7.43 1hcpA2 TRP 22 HZ2 -0.32 0.04 -0.02 -0.04 7.44 7.10 1hcpA2 TRP 22 HZ3 0.03 -0.05 -0.03 -0.04 7.13 7.05 1hcpA2 TRP 22 HH2 -0.12 0.04 -0.01 -0.04 7.19 7.06 1hcpA2 SER 23 H -0.10 0.50 0.50 -0.55 8.46 8.81 1hcpA2 SER 23 HA 0.06 -0.15 0.70 -0.75 4.49 4.35 1hcpA2 SER 23 HB2 0.11 0.01 -0.07 -0.04 3.95 3.95 1hcpA2 SER 23 HB3 -0.08 -0.01 -0.02 -0.04 3.93 3.77 1hcpA2 CYS 24 H 0.06 0.01 0.13 -0.55 8.50 8.15 1hcpA2 CYS 24 HA 0.14 0.20 0.35 -0.75 4.58 4.51 1hcpA2 CYS 24 HB2 0.06 -0.31 0.10 -0.04 2.97 2.78 1hcpA2 CYS 24 HB3 0.04 0.05 0.11 -0.04 2.97 3.14 1hcpA2 GLU 25 H 0.09 -0.06 0.22 -0.55 8.60 8.31 1hcpA2 GLU 25 HA 0.06 0.31 0.88 -0.75 4.29 4.78 1hcpA2 GLU 25 HB2 0.07 0.03 0.04 -0.04 2.09 2.18 1hcpA2 GLU 25 HB3 0.06 0.12 0.11 -0.04 1.99 2.24 1hcpA2 GLU 25 HG2 0.11 0.16 -0.01 -0.04 2.34 2.57 1hcpA2 GLU 25 HG3 0.16 -0.18 -0.21 -0.04 2.34 2.07 1hcpA2 GLY 26 H 0.06 -0.10 0.21 -0.55 8.43 8.06 1hcpA2 GLY 26 HA2 0.06 0.28 0.79 -0.51 4.01 4.62 1hcpA2 GLY 26 HA3 0.04 0.18 0.38 -0.51 4.01 4.11 1hcpA2 CYS 27 H 0.03 0.08 0.09 -0.55 8.50 8.15 1hcpA2 CYS 27 HA 0.04 0.18 0.37 -0.75 4.58 4.42 1hcpA2 CYS 27 HB2 -0.05 0.02 -0.13 -0.04 2.97 2.78 1hcpA2 CYS 27 HB3 -0.10 0.10 0.05 -0.04 2.97 2.97 1hcpA2 LYS 28 H 0.06 -0.12 -0.93 -0.55 8.42 6.88 1hcpA2 LYS 28 HA -0.12 0.06 0.23 -0.75 4.32 3.74 1hcpA2 LYS 28 HB2 0.23 0.07 -0.21 -0.04 1.87 1.92 1hcpA2 LYS 28 HB3 0.11 -0.21 -0.64 -0.04 1.79 1.00 1hcpA2 LYS 28 HG2 0.10 0.07 -0.23 -0.04 1.46 1.37 1hcpA2 LYS 28 HG3 0.30 0.01 -0.40 -0.04 1.46 1.33 1hcpA2 LYS 28 HD2 0.00 0.02 -0.09 -0.04 1.69 1.58 1hcpA2 LYS 28 HD3 -0.07 0.06 0.02 -0.04 1.68 1.65 1hcpA2 LYS 28 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1hcpA2 LYS 28 HE3 -0.19 0.01 -0.02 -0.04 2.99 2.74 1hcpA2 ALA 29 H 0.10 0.24 -0.39 -0.55 8.40 7.81 1hcpA2 ALA 29 HA 0.10 0.09 0.38 -0.75 4.34 4.16 1hcpA2 ALA 29 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 1hcpA2 PHE 30 H 0.22 0.29 -0.30 -0.55 8.34 8.00 1hcpA2 PHE 30 HA 0.02 0.07 0.38 -0.75 4.62 4.33 1hcpA2 PHE 30 HB2 0.02 -0.01 0.04 -0.04 3.15 3.16 1hcpA2 PHE 30 HB3 0.03 0.08 0.16 -0.04 3.06 3.29 1hcpA2 PHE 30 HD2 0.04 0.04 -0.22 -0.04 7.28 7.10 1hcpA2 PHE 30 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.29 1hcpA2 PHE 30 HZ 0.11 0.21 -0.09 -0.04 7.32 7.51 1hcpA2 PHE 31 H 0.38 0.68 -0.12 -0.55 8.34 8.72 1hcpA2 PHE 31 HA 0.05 0.00 0.27 -0.75 4.62 4.18 1hcpA2 PHE 31 HB2 -0.05 -0.05 0.02 -0.04 3.15 3.03 1hcpA2 PHE 31 HB3 -0.22 0.15 0.06 -0.04 3.06 3.00 1hcpA2 PHE 31 HD2 -0.37 0.01 -0.11 -0.04 7.28 6.77 1hcpA2 PHE 31 HE2 -0.12 -0.01 -0.20 -0.04 7.38 7.00 1hcpA2 PHE 31 HZ 0.24 0.04 -0.18 -0.04 7.32 7.39 1hcpA2 LYS 32 H 0.07 0.42 -0.44 -0.55 8.42 7.91 1hcpA2 LYS 32 HA -0.15 0.02 0.45 -0.75 4.32 3.89 1hcpA2 LYS 32 HB2 0.15 0.14 0.15 -0.04 1.87 2.27 1hcpA2 LYS 32 HB3 0.02 0.02 -0.00 -0.04 1.79 1.78 1hcpA2 LYS 32 HG2 0.01 -0.04 0.10 -0.04 1.46 1.50 1hcpA2 LYS 32 HG3 0.20 0.04 0.06 -0.04 1.46 1.72 1hcpA2 LYS 32 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1hcpA2 LYS 32 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1hcpA2 LYS 32 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1hcpA2 LYS 32 HE3 0.17 0.03 -0.04 -0.04 2.99 3.11 1hcpA2 ARG 33 H -0.12 0.39 -0.23 -0.55 8.46 7.95 1hcpA2 ARG 33 HA -0.10 0.09 0.61 -0.75 4.34 4.18 1hcpA2 ARG 33 HB2 -0.08 0.01 0.11 -0.04 1.90 1.90 1hcpA2 ARG 33 HB3 -0.20 0.07 0.09 -0.04 1.80 1.71 1hcpA2 ARG 33 HG2 -0.11 -0.01 0.05 -0.04 1.67 1.55 1hcpA2 ARG 33 HG3 -0.07 -0.01 0.14 -0.04 1.67 1.69 1hcpA2 ARG 33 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.10 1hcpA2 ARG 33 HD3 -0.05 -0.03 0.02 -0.04 3.22 3.12 1hcpA2 SER 34 H -0.31 0.25 -0.46 -0.55 8.46 7.40 1hcpA2 SER 34 HA -0.17 0.13 0.82 -0.75 4.49 4.51 1hcpA2 SER 34 HB2 -0.40 0.02 -0.02 -0.04 3.95 3.50 1hcpA2 SER 34 HB3 -0.17 -0.06 0.09 -0.04 3.93 3.76 1hcpA2 ILE 35 H -0.35 0.28 -0.13 -0.55 8.25 7.49 1hcpA2 ILE 35 HA -0.27 -0.02 0.31 -0.75 4.18 3.45 1hcpA2 ILE 35 HB -0.13 -0.01 -0.06 -0.04 1.89 1.64 1hcpA2 ILE 35 HG12 -0.40 0.16 0.24 -0.04 1.49 1.45 1hcpA2 ILE 35 HG13 -0.22 -0.06 0.11 -0.04 1.21 0.99 1hcpA2 ILE 35 HG23 -0.01 -0.05 0.07 -0.04 0.93 0.91 1hcpA2 ILE 35 HD13 -1.41 -0.11 -0.10 -0.04 0.88 -0.78 1hcpA2 GLN 36 H -0.15 -0.08 -1.21 -0.55 8.47 6.49 1hcpA2 GLN 36 HA 0.00 0.02 0.47 -0.75 4.36 4.10 1hcpA2 GLN 36 HB2 -0.30 0.02 -0.02 -0.04 2.15 1.81 1hcpA2 GLN 36 HB3 -0.60 -0.05 -0.07 -0.04 2.02 1.25 1hcpA2 GLN 36 HG2 -0.09 -0.02 -0.12 -0.04 2.40 2.13 1hcpA2 GLN 36 HG3 -0.12 0.02 -0.04 -0.04 2.39 2.22 1hcpA2 GLN 36 HE21 0.01 0.02 -0.05 -0.04 6.97 6.92 1hcpA2 GLN 36 HE22 0.08 -0.01 -0.04 -0.04 7.69 7.68 1hcpA2 GLY 37 H 0.16 0.13 0.06 -0.55 8.43 8.24 1hcpA2 GLY 37 HA2 0.03 0.18 0.80 -0.51 4.01 4.52 1hcpA2 GLY 37 HA3 -0.02 0.03 0.38 -0.51 4.01 3.89 1hcpA2 HIS 38 H -0.29 0.19 -0.41 -0.55 8.41 7.35 1hcpA2 HIS 38 HA -0.01 0.09 0.40 -0.75 4.63 4.36 1hcpA2 HIS 38 HB2 -0.01 -0.01 0.17 -0.04 3.26 3.37 1hcpA2 HIS 38 HB3 -0.02 0.21 -0.04 -0.04 3.20 3.31 1hcpA2 HIS 38 HD2 -0.04 -0.19 -0.19 -0.04 6.97 6.51 1hcpA2 HIS 38 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1hcpA2 ASN 39 H -0.11 0.22 0.11 -0.55 8.53 8.20 1hcpA2 ASN 39 HA 0.00 0.18 0.74 -0.75 4.76 4.93 1hcpA2 ASN 39 HB2 -0.22 0.03 -0.19 -0.04 2.88 2.46 1hcpA2 ASN 39 HB3 -0.09 0.05 -0.09 -0.04 2.79 2.61 1hcpA2 ASN 39 HD21 0.04 0.01 0.06 -0.04 7.03 7.10 1hcpA2 ASN 39 HD22 -0.02 0.04 0.04 -0.04 7.74 7.76 1hcpA2 ASP 40 H 0.11 0.16 0.10 -0.55 8.40 8.22 1hcpA2 ASP 40 HA 0.11 0.04 0.45 -0.75 4.63 4.47 1hcpA2 ASP 40 HB2 0.03 0.01 0.24 -0.04 2.71 2.95 1hcpA2 ASP 40 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 1hcpA2 TYR 41 H 0.21 0.32 0.32 -0.55 8.29 8.59 1hcpA2 TYR 41 HA 0.04 0.11 0.79 -0.75 4.56 4.75 1hcpA2 TYR 41 HB2 0.04 0.08 0.15 -0.04 3.06 3.29 1hcpA2 TYR 41 HB3 0.06 -0.09 0.06 -0.04 2.98 2.97 1hcpA2 TYR 41 HD2 0.05 -0.18 -0.53 -0.04 7.15 6.45 1hcpA2 TYR 41 HE2 -0.02 -0.07 -0.03 -0.04 6.85 6.68 1hcpA2 MET 42 H 0.02 0.24 0.03 -0.55 8.47 8.22 1hcpA2 MET 42 HA 0.07 0.08 0.66 -0.75 4.52 4.58 1hcpA2 MET 42 HB2 0.04 -0.04 -0.22 -0.04 2.15 1.89 1hcpA2 MET 42 HB3 0.03 0.06 -0.15 -0.04 2.03 1.93 1hcpA2 MET 42 HG2 0.05 -0.05 0.13 -0.04 2.63 2.71 1hcpA2 MET 42 HG3 0.07 0.22 -0.01 -0.04 2.56 2.79 1hcpA2 MET 42 HE3 0.03 0.01 0.02 -0.04 2.10 2.12 1hcpA2 CYS 43 H 0.04 0.18 0.12 -0.55 8.50 8.29 1hcpA2 CYS 43 HA 0.01 0.06 0.46 -0.75 4.58 4.35 1hcpA2 CYS 43 HB2 0.02 0.09 0.12 -0.04 2.97 3.16 1hcpA2 CYS 43 HB3 0.02 -0.11 0.21 -0.04 2.97 3.04 1hcpA2 PRO 44 HA 0.00 0.16 0.36 -0.51 4.44 4.45 1hcpA2 PRO 44 HB2 -0.01 0.05 0.19 -0.04 2.28 2.47 1hcpA2 PRO 44 HB3 -0.01 0.07 0.14 -0.04 2.02 2.18 1hcpA2 PRO 44 HG2 -0.01 0.03 0.03 -0.04 2.03 2.04 1hcpA2 PRO 44 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 1hcpA2 PRO 44 HD2 -0.01 0.02 0.17 -0.04 3.68 3.82 1hcpA2 PRO 44 HD3 -0.01 0.19 0.28 -0.04 3.65 4.06 1hcpA2 ALA 45 H 0.00 0.02 -1.05 -0.55 8.40 6.83 1hcpA2 ALA 45 HA 0.00 0.20 0.53 -0.75 4.34 4.32 1hcpA2 ALA 45 HB3 -0.00 0.03 -0.18 -0.04 1.41 1.22 1hcpA2 THR 46 H 0.01 -0.16 -0.03 -0.55 8.28 7.55 1hcpA2 THR 46 HA 0.01 -0.02 0.37 -0.75 4.39 4.00 1hcpA2 THR 46 HB 0.01 0.12 -0.56 -0.04 4.32 3.85 1hcpA2 THR 46 HG23 0.01 0.01 0.10 -0.04 1.22 1.29 1hcpA2 ASN 47 H 0.00 -0.12 -1.12 -0.55 8.53 6.75 1hcpA2 ASN 47 HA 0.00 0.23 0.64 -0.75 4.76 4.87 1hcpA2 ASN 47 HB2 -0.00 -0.08 -0.02 -0.04 2.88 2.74 1hcpA2 ASN 47 HB3 -0.00 -0.01 0.16 -0.04 2.79 2.90 1hcpA2 ASN 47 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 1hcpA2 ASN 47 HD22 0.00 0.01 -0.02 -0.04 7.74 7.70 1hcpA2 GLN 48 H 0.01 0.18 -0.69 -0.55 8.47 7.42 1hcpA2 GLN 48 HA 0.01 -0.00 0.32 -0.75 4.36 3.93 1hcpA2 GLN 48 HB2 -0.00 -0.04 0.19 -0.04 2.15 2.26 1hcpA2 GLN 48 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 1hcpA2 GLN 48 HG2 0.01 0.02 -0.20 -0.04 2.40 2.18 1hcpA2 GLN 48 HG3 0.00 0.06 -0.56 -0.04 2.39 1.86 1hcpA2 GLN 48 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1hcpA2 GLN 48 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1hcpA2 CYS 49 H -0.00 0.54 0.40 -0.55 8.50 8.88 1hcpA2 CYS 49 HA -0.01 -0.00 0.37 -0.75 4.58 4.19 1hcpA2 CYS 49 HB2 -0.01 -0.01 -0.02 -0.04 2.97 2.89 1hcpA2 CYS 49 HB3 -0.01 -0.17 -0.69 -0.04 2.97 2.06 1hcpA2 THR 50 H -0.02 0.09 0.11 -0.55 8.28 7.92 1hcpA2 THR 50 HA -0.02 0.10 0.58 -0.75 4.39 4.30 1hcpA2 THR 50 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 1hcpA2 THR 50 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 1hcpA2 ILE 51 H -0.03 0.18 0.16 -0.55 8.25 8.00 1hcpA2 ILE 51 HA -0.05 0.05 0.76 -0.75 4.18 4.19 1hcpA2 ILE 51 HB -0.05 0.08 0.02 -0.04 1.89 1.90 1hcpA2 ILE 51 HG12 -0.07 -0.01 -0.08 -0.04 1.49 1.29 1hcpA2 ILE 51 HG13 -0.09 -0.05 -0.40 -0.04 1.21 0.63 1hcpA2 ILE 51 HG23 -0.07 0.02 -0.22 -0.04 0.93 0.62 1hcpA2 ILE 51 HD13 -0.13 -0.02 0.02 -0.04 0.88 0.70 1hcpA2 ASP 52 H -0.06 0.07 0.12 -0.55 8.40 7.97 1hcpA2 ASP 52 HA -0.05 0.09 0.31 -0.75 4.63 4.22 1hcpA2 ASP 52 HB2 -0.03 -0.01 -0.07 -0.04 2.71 2.56 1hcpA2 ASP 52 HB3 -0.04 0.20 0.28 -0.04 2.70 3.10 1hcpA2 LYS 53 H -0.04 0.29 0.05 -0.55 8.42 8.17 1hcpA2 LYS 53 HA -0.02 0.17 0.40 -0.75 4.32 4.11 1hcpA2 LYS 53 HB2 -0.05 0.21 -0.34 -0.04 1.87 1.66 1hcpA2 LYS 53 HB3 -0.04 -0.20 -0.02 -0.04 1.79 1.48 1hcpA2 LYS 53 HG2 -0.03 -0.19 -0.07 -0.04 1.46 1.14 1hcpA2 LYS 53 HG3 -0.02 0.05 0.06 -0.04 1.46 1.51 1hcpA2 LYS 53 HD2 -0.02 0.05 0.04 -0.04 1.69 1.73 1hcpA2 LYS 53 HD3 -0.03 0.12 0.06 -0.04 1.68 1.79 1hcpA2 LYS 53 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 1hcpA2 LYS 53 HE3 -0.02 0.19 -0.15 -0.04 2.99 2.97 1hcpA2 ASN 54 H -0.02 -0.21 0.14 -0.55 8.53 7.90 1hcpA2 ASN 54 HA 0.01 0.18 0.73 -0.75 4.76 4.93 1hcpA2 ASN 54 HB2 0.01 0.13 -0.14 -0.04 2.88 2.83 1hcpA2 ASN 54 HB3 0.00 -0.05 -0.02 -0.04 2.79 2.69 1hcpA2 ASN 54 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1hcpA2 ASN 54 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1hcpA2 ARG 55 H -0.01 -0.26 0.06 -0.55 8.46 7.70 1hcpA2 ARG 55 HA 0.02 0.10 0.59 -0.75 4.34 4.29 1hcpA2 ARG 55 HB2 0.01 -0.13 0.08 -0.04 1.90 1.83 1hcpA2 ARG 55 HB3 0.02 0.12 0.06 -0.04 1.80 1.96 1hcpA2 ARG 55 HG2 0.02 0.10 0.15 -0.04 1.67 1.90 1hcpA2 ARG 55 HG3 0.01 -0.05 -0.50 -0.04 1.67 1.10 1hcpA2 ARG 55 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 1hcpA2 ARG 55 HD3 0.02 0.05 -0.03 -0.04 3.22 3.22 1hcpA2 ARG 56 H 0.00 0.18 0.10 -0.55 8.46 8.19 1hcpA2 ARG 56 HA -0.07 0.12 0.52 -0.75 4.34 4.15 1hcpA2 ARG 56 HB2 0.10 0.06 0.17 -0.04 1.90 2.19 1hcpA2 ARG 56 HB3 0.12 0.09 -0.13 -0.04 1.80 1.83 1hcpA2 ARG 56 HG2 0.05 -0.10 -0.15 -0.04 1.67 1.42 1hcpA2 ARG 56 HG3 0.03 0.05 -0.14 -0.04 1.67 1.57 1hcpA2 ARG 56 HD2 0.09 0.04 -0.01 -0.04 3.22 3.30 1hcpA2 ARG 56 HD3 0.10 0.02 -0.08 -0.04 3.22 3.22 1hcpA2 LYS 57 H -0.02 -0.06 0.05 -0.55 8.42 7.84 1hcpA2 LYS 57 HA -0.01 0.27 0.72 -0.75 4.32 4.54 1hcpA2 LYS 57 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.93 1hcpA2 LYS 57 HB3 -0.01 0.11 0.20 -0.04 1.79 2.05 1hcpA2 LYS 57 HG2 -0.00 -0.31 0.07 -0.04 1.46 1.18 1hcpA2 LYS 57 HG3 -0.00 0.10 0.03 -0.04 1.46 1.55 1hcpA2 LYS 57 HD2 0.00 0.11 -0.01 -0.04 1.69 1.75 1hcpA2 LYS 57 HD3 0.01 -0.03 -0.45 -0.04 1.68 1.16 1hcpA2 LYS 57 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.83 1hcpA2 LYS 57 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 1hcpA2 SER 58 H -0.05 0.06 -0.77 -0.55 8.46 7.16 1hcpA2 SER 58 HA -0.03 0.26 0.70 -0.75 4.49 4.66 1hcpA2 SER 58 HB2 -0.05 0.05 0.17 -0.04 3.95 4.09 1hcpA2 SER 58 HB3 -0.04 0.01 -0.17 -0.04 3.93 3.68 1hcpA2 CYS 59 H -0.06 0.19 0.09 -0.55 8.50 8.17 1hcpA2 CYS 59 HA -0.04 0.15 0.56 -0.75 4.58 4.50 1hcpA2 CYS 59 HB2 -0.04 0.15 0.14 -0.04 2.97 3.18 1hcpA2 CYS 59 HB3 -0.06 -0.06 0.19 -0.04 2.97 3.00 1hcpA2 GLN 60 H -0.04 0.33 0.24 -0.55 8.47 8.45 1hcpA2 GLN 60 HA -0.18 0.10 0.59 -0.75 4.36 4.12 1hcpA2 GLN 60 HB2 -0.02 0.05 0.16 -0.04 2.15 2.29 1hcpA2 GLN 60 HB3 0.11 0.05 0.22 -0.04 2.02 2.36 1hcpA2 GLN 60 HG2 0.14 -0.06 0.06 -0.04 2.40 2.50 1hcpA2 GLN 60 HG3 -0.02 0.02 -0.11 -0.04 2.39 2.24 1hcpA2 GLN 60 HE21 0.03 -0.02 0.06 -0.04 6.97 7.00 1hcpA2 GLN 60 HE22 0.10 -0.08 0.09 -0.04 7.69 7.76 1hcpA2 ALA 61 H -0.02 -0.08 -0.62 -0.55 8.40 7.13 1hcpA2 ALA 61 HA 0.28 0.31 0.83 -0.75 4.34 5.00 1hcpA2 ALA 61 HB3 0.08 0.03 -0.30 -0.04 1.41 1.17 1hcpA2 CYS 62 H 0.00 -0.00 -0.02 -0.55 8.50 7.94 1hcpA2 CYS 62 HA 0.04 0.15 0.45 -0.75 4.58 4.47 1hcpA2 CYS 62 HB2 -0.03 -0.08 0.08 -0.04 2.97 2.90 1hcpA2 CYS 62 HB3 -0.02 0.10 -0.02 -0.04 2.97 2.99 1hcpA2 ARG 63 H -0.10 0.09 -0.34 -0.55 8.46 7.56 1hcpA2 ARG 63 HA -0.15 0.07 0.30 -0.75 4.34 3.80 1hcpA2 ARG 63 HB2 -0.41 0.07 0.06 -0.04 1.90 1.58 1hcpA2 ARG 63 HB3 -0.73 -0.02 -0.06 -0.04 1.80 0.95 1hcpA2 ARG 63 HG2 -0.55 0.06 -0.36 -0.04 1.67 0.79 1hcpA2 ARG 63 HG3 -0.29 -0.05 -0.07 -0.04 1.67 1.22 1hcpA2 ARG 63 HD2 -1.26 0.05 -0.03 -0.04 3.22 1.94 1hcpA2 ARG 63 HD3 -0.52 -0.03 -0.00 -0.04 3.22 2.62 1hcpA2 LEU 64 H 0.15 0.09 -0.49 -0.55 8.37 7.58 1hcpA2 LEU 64 HA 0.17 0.06 0.27 -0.75 4.35 4.10 1hcpA2 LEU 64 HB2 0.55 0.04 0.02 -0.04 1.64 2.21 1hcpA2 LEU 64 HB3 0.21 0.03 0.12 -0.04 1.64 1.96 1hcpA2 LEU 64 HG -0.58 -0.05 -0.30 -0.04 1.64 0.67 1hcpA2 LEU 64 HD13 -0.24 0.04 -0.17 -0.04 0.93 0.53 1hcpA2 LEU 64 HD23 -0.44 0.04 0.04 -0.04 0.89 0.49 1hcpA2 ARG 65 H 0.08 0.40 -0.09 -0.55 8.46 8.29 1hcpA2 ARG 65 HA 0.18 0.06 0.32 -0.75 4.34 4.14 1hcpA2 ARG 65 HB2 0.06 -0.00 0.13 -0.04 1.90 2.05 1hcpA2 ARG 65 HB3 0.07 0.02 -0.04 -0.04 1.80 1.81 1hcpA2 ARG 65 HG2 0.14 0.02 0.06 -0.04 1.67 1.85 1hcpA2 ARG 65 HG3 0.10 -0.02 0.01 -0.04 1.67 1.71 1hcpA2 ARG 65 HD2 0.25 0.01 0.02 -0.04 3.22 3.46 1hcpA2 ARG 65 HD3 0.11 0.02 0.01 -0.04 3.22 3.33 1hcpA2 LYS 66 H -0.02 0.62 -0.45 -0.55 8.42 8.02 1hcpA2 LYS 66 HA -0.01 0.05 0.42 -0.75 4.32 4.02 1hcpA2 LYS 66 HB2 -0.06 0.13 0.12 -0.04 1.87 2.02 1hcpA2 LYS 66 HB3 -0.07 -0.11 -0.12 -0.04 1.79 1.45 1hcpA2 LYS 66 HG2 -0.04 -0.05 -0.06 -0.04 1.46 1.27 1hcpA2 LYS 66 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.40 1hcpA2 LYS 66 HD2 -0.00 -0.09 -0.05 -0.04 1.69 1.51 1hcpA2 LYS 66 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1hcpA2 LYS 66 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1hcpA2 LYS 66 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1hcpA2 CYS 67 H -0.12 0.61 -0.21 -0.55 8.50 8.23 1hcpA2 CYS 67 HA -0.29 -0.09 0.39 -0.75 4.58 3.83 1hcpA2 CYS 67 HB2 -0.17 0.16 0.24 -0.04 2.97 3.16 1hcpA2 CYS 67 HB3 -0.80 0.01 -0.07 -0.04 2.97 2.07 1hcpA2 TYR 68 H -0.11 0.66 -0.12 -0.55 8.29 8.17 1hcpA2 TYR 68 HA -0.02 0.02 0.51 -0.75 4.56 4.31 1hcpA2 TYR 68 HB2 0.04 0.08 0.08 -0.04 3.06 3.21 1hcpA2 TYR 68 HB3 0.04 -0.01 0.03 -0.04 2.98 3.00 1hcpA2 TYR 68 HD2 0.16 -0.04 -0.10 -0.04 7.15 7.13 1hcpA2 TYR 68 HE2 0.09 -0.04 -0.06 -0.04 6.85 6.80 1hcpA2 GLU 69 H 0.05 0.41 -0.49 -0.55 8.60 8.02 1hcpA2 GLU 69 HA 0.04 0.03 0.46 -0.75 4.29 4.07 1hcpA2 GLU 69 HB2 0.03 0.09 0.12 -0.04 2.09 2.29 1hcpA2 GLU 69 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 1hcpA2 GLU 69 HG2 0.01 -0.07 -0.02 -0.04 2.34 2.22 1hcpA2 GLU 69 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1hcpA2 VAL 70 H -0.06 0.47 -0.24 -0.55 8.24 7.86 1hcpA2 VAL 70 HA -0.04 -0.01 0.31 -0.75 4.13 3.64 1hcpA2 VAL 70 HB -0.18 0.31 0.14 -0.04 2.12 2.34 1hcpA2 VAL 70 HG13 -0.10 -0.04 -0.29 -0.04 0.97 0.50 1hcpA2 VAL 70 HG23 -0.12 -0.00 -0.10 -0.04 0.95 0.69 1hcpA2 GLY 71 H -0.03 0.16 -0.67 -0.55 8.43 7.34 1hcpA2 GLY 71 HA2 0.02 0.09 0.26 -0.51 4.01 3.87 1hcpA2 GLY 71 HA3 -0.00 0.10 0.67 -0.51 4.01 4.26 1hcpA2 MET 72 H -0.04 0.11 0.07 -0.55 8.47 8.06 1hcpA2 MET 72 HA -0.02 0.32 0.76 -0.75 4.52 4.82 1hcpA2 MET 72 HB2 0.04 -0.14 0.05 -0.04 2.15 2.06 1hcpA2 MET 72 HB3 -0.10 -0.02 -0.03 -0.04 2.03 1.84 1hcpA2 MET 72 HG2 -0.33 -0.09 -0.07 -0.04 2.63 2.10 1hcpA2 MET 72 HG3 -0.29 0.13 0.05 -0.04 2.56 2.41 1hcpA2 MET 72 HE3 -0.74 -0.03 -0.09 -0.04 2.10 1.20 1hcpA2 MET 73 H 0.24 0.31 0.08 -0.55 8.47 8.55 1hcpA2 MET 73 HA 0.32 0.03 0.47 -0.75 4.52 4.60 1hcpA2 MET 73 HB2 0.09 -0.09 0.02 -0.04 2.15 2.13 1hcpA2 MET 73 HB3 0.09 0.26 -0.10 -0.04 2.03 2.24 1hcpA2 MET 73 HG2 0.05 0.07 -0.13 -0.04 2.63 2.58 1hcpA2 MET 73 HG3 0.04 -0.12 -0.09 -0.04 2.56 2.35 1hcpA2 MET 73 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.95 1hcpA2 LYS 74 H 0.28 0.19 0.09 -0.55 8.42 8.42 1hcpA2 LYS 74 HA 0.32 0.04 0.35 -0.75 4.32 4.28 1hcpA2 LYS 74 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 1hcpA2 LYS 74 HB3 0.03 -0.07 0.01 -0.04 1.79 1.73 1hcpA2 LYS 74 HG2 -0.01 0.09 -0.17 -0.04 1.46 1.33 1hcpA2 LYS 74 HG3 0.02 -0.00 0.10 -0.04 1.46 1.53 1hcpA2 LYS 74 HD2 -0.05 0.03 0.04 -0.04 1.69 1.67 1hcpA2 LYS 74 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1hcpA2 LYS 74 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1hcpA2 LYS 74 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1hcpA2 GLY 75 H 0.06 -0.11 -0.86 -0.55 8.43 6.97 1hcpA2 GLY 75 HA2 -0.02 0.01 0.07 -0.51 4.01 3.56 1hcpA2 GLY 75 HA3 -0.08 0.15 0.34 -0.51 4.01 3.91